Structure of PDB 6v6z Chain D Binding Site BS01

Receptor Information
>6v6z Chain D (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLL
YAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGH
IYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYA
VGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGG
YDGQDQLNSVERYDVATATWTFVAPMKHRRSALGITVHQGRIYVLGGYDG
HTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVT
Ligand information
Ligand IDQ5Y
InChIInChI=1S/C26H24N2O8S2/c1-35-18-7-11-20(12-8-18)37(31,32)27-24-15-16-25(23-6-4-3-5-22(23)24)28(17-26(29)30)38(33,34)21-13-9-19(36-2)10-14-21/h3-16,27H,17H2,1-2H3,(H,29,30)
InChIKeyNVQFDGYHTTZFJR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(C)c4ccc(S(=O)(=O)N(c1c3c(c(cc1)NS(=O)(=O)c2ccc(cc2)OC)cccc3)CC(O)=O)cc4
OpenEye OEToolkits 2.0.7COc1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)Nc2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24
FormulaC26 H24 N2 O8 S2
NameN-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine
ChEMBLCHEMBL3617852
DrugBank
ZINCZINC000214533577
PDB chain6v6z Chain D Residue 704 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6v6z Synthesis and Evaluation of Noncovalent Naphthalene-Based KEAP1-NRF2 Inhibitors.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y334 S363 N382 N414 R415 S508 Y525 Q530 S555 A556 Y572 F577 S602 G603
Binding residue
(residue number reindexed from 1)		Y10 S39 N58 N90 R91 S184 Y201 Q206 S231 A232 Y248 F253 S278 G279
Annotation score1
Binding affinityMOAD: ic50=63nM
BindingDB: IC50=110nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6v6z, PDBe:6v6z, PDBj:6v6z
PDBsum6v6z
PubMed32292559
UniProtQ14145|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)

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